Gaussian 09 GINC-KIMIK2034 CBGUSER 000147290 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 205.59879999999993 0 1 AuxInfo=1/0/N:14,15,12,9,8,13,11,7,4,3,10,6,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:23ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s3;s2s4;s3s4;s3;s4;s1s5;s6;s8;s10s12;s9;s11s14;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31585.inp" -scrdir="/scratch/" chk=000147290.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000147290 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 3 3 4 4 4 5 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 10 5 6 5 7 8 6 7 9 10 11 16 12 17 14 18 13 15 19 13 20 21 15 22 23 1.7328 1.347 1.3471 1.4052 1.3986 1.4057 1.405 1.3985 1.4058 1.3924 1.3923 1.0893 1.3917 1.0877 1.3917 1.0878 1.397 1.3971 1.0886 1.389 1.0856 1.0872 1.3891 1.0857 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 5 5 5 7 6 6 7 2 2 3 2 2 4 3 3 4 3 3 12 4 4 14 1 1 5 6 6 15 8 8 13 10 10 12 9 9 15 11 11 14 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 7 8 8 7 9 9 3 10 10 4 11 11 4 16 16 12 17 17 14 18 18 5 13 13 15 19 19 13 20 20 12 21 21 15 22 22 14 23 23 120.0924 117.7701 120.4489 121.7809 117.778 120.4465 121.7755 121.8945 120.0638 118.0417 121.8914 120.0586 118.05 120.5735 119.7118 119.7146 120.3775 120.6141 119.0084 120.3815 120.6164 119.0021 120.7352 117.6055 121.6593 121.6595 119.7704 118.5701 119.5061 120.2123 120.2816 119.9665 120.9118 119.1217 119.5061 120.2294 120.2645 119.9565 119.9411 120.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 6 6 5 5 7 7 8 8 5 5 8 8 5 5 7 7 7 7 9 9 6 6 9 9 6 6 7 7 2 2 3 3 2 2 4 4 3 3 17 17 4 4 18 18 1 1 5 5 6 6 19 19 8 8 20 20 9 9 22 22 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 5 5 6 6 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 15 15 15 15 3 10 4 11 2 10 2 10 4 16 4 16 12 17 12 17 2 11 2 11 3 16 3 16 14 18 14 18 1 13 1 13 15 19 15 19 13 20 13 20 15 22 15 22 12 21 12 21 14 23 14 23 10 21 10 21 11 23 11 23 -0.0052 179.9951 0.01 -179.9951 0.0003 -180.0 -179.9904 0.0093 -0.0002 -179.9893 179.9904 0.0013 -0.0095 179.9953 -179.9999 0.0049 -0.0096 179.9954 179.995 0.0 0.0046 179.9938 179.9999 -0.0109 0.0 -179.9939 -179.9952 0.0109 -0.0049 179.9903 179.9954 -0.0094 -179.9951 0.0049 0.0 180.0 0.0095 179.9986 -179.9953 -0.0061 0.0 180.0 179.994 -0.006 -179.995 -0.0046 0.0097 -179.9999 0.0 180.0 180.0 0.0 -0.0094 180.0 -179.9986 0.0108 0.0 180.0 180.0 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 135 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31214 LenC2= 5584 LenP2D= 19240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.74D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02059 0.02059 0.02065 0.02070 0.02106 0.02107 0.02108 0.02131 0.02136 0.02153 0.02156 0.02160 0.02168 0.02182 0.02184 0.02198 0.02201 0.02217 0.02217 0.02308 0.12465 0.16000 0.16000 0.16000 0.16000 0.16007 0.16021 0.16069 0.20937 0.22047 0.22128 0.22605 0.23659 0.24081 0.24610 0.25000 0.25013 0.25518 0.28871 0.34899 0.34987 0.35069 0.35084 0.35159 0.35291 0.35320 0.35369 0.38184 0.41569 0.42023 0.42775 0.43716 0.44222 0.44874 0.45364 0.45527 0.46006 0.46798 0.46974 0.47114 0.48684 0.53933 0.54711 RFO step: Lambda=-4.26378034D-06. 1 2 0.00057002 0.00000036 0.00000026 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.42140 2.57964 2.58977 2.77276 2.67681 2.71771 2.76522 2.67268 2.72009 2.73326 2.71960 2.07378 2.62704 2.07152 2.62923 2.07274 2.62538 2.63021 2.06751 2.71404 2.06905 2.06780 2.72087 2.07015 2.07058 2.06656 2.04915 2.09462 2.13941 2.05266 2.07857 2.15196 2.14674 2.09631 2.04014 2.14504 2.06458 2.07357 2.10621 2.08466 2.09231 2.10081 2.07618 2.10619 2.10227 2.07575 2.10517 2.07590 2.07798 2.12931 2.10217 2.04895 2.13207 2.10561 2.10451 2.07307 2.09588 2.09147 2.09584 2.10241 2.09763 2.08315 2.10738 2.09403 2.08177 0.00000 -3.14159 -0.00001 3.14158 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14158 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14158 -3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00001 -0.00001 3.14158 3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00001 -3.14159 0.00000 0.00000 3.14158 0.00001 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00001 -3.14159 3.14159 0.00000 0.00050 -0.00053 -0.00005 -0.00044 -0.00014 -0.00009 -0.00087 0.00005 -0.00008 -0.00058 -0.00024 -0.00006 -0.00007 -0.00002 -0.00006 -0.00005 -0.00006 0.00000 0.00000 0.00020 -0.00006 -0.00013 -0.00007 -0.00004 -0.00010 0.00012 0.00002 0.00014 -0.00016 0.00005 0.00008 -0.00014 -0.00004 0.00012 -0.00008 -0.00003 -0.00012 0.00015 -0.00013 0.00008 0.00005 0.00000 0.00001 -0.00001 -0.00006 0.00007 0.00000 -0.00005 -0.00022 0.00028 -0.00002 -0.00006 0.00007 -0.00016 0.00009 0.00007 -0.00017 0.00023 -0.00006 -0.00003 0.00007 -0.00004 -0.00013 0.00017 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00171 -0.00022 0.00016 0.00000 -0.00024 0.00014 -0.00030 -0.00030 0.00015 0.00028 0.00037 0.00006 -0.00050 0.00001 -0.00042 0.00002 -0.00063 -0.00045 0.00000 0.00043 -0.00006 -0.00012 0.00029 -0.00008 -0.00003 -0.00027 -0.00006 -0.00005 0.00012 -0.00002 -0.00031 0.00033 0.00014 0.00046 -0.00060 0.00015 -0.00036 0.00021 0.00007 -0.00005 -0.00001 0.00033 -0.00073 0.00041 0.00016 -0.00063 0.00047 -0.00080 -0.00006 0.00086 -0.00001 -0.00109 0.00110 -0.00001 0.00050 -0.00048 -0.00053 0.00057 -0.00004 0.00013 0.00041 -0.00054 -0.00019 0.00071 -0.00053 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00084 -0.00089 -0.00017 -0.00097 -0.00011 -0.00021 -0.00183 0.00037 -0.00020 -0.00144 -0.00070 -0.00020 0.00020 -0.00004 0.00014 -0.00013 0.00021 0.00028 0.00002 0.00035 -0.00011 -0.00029 -0.00017 -0.00005 -0.00025 0.00039 0.00022 0.00045 -0.00066 0.00034 0.00032 -0.00066 -0.00019 0.00038 -0.00020 -0.00020 -0.00021 0.00041 -0.00055 0.00036 0.00019 -0.00008 0.00037 -0.00029 -0.00035 0.00070 -0.00035 0.00022 -0.00081 0.00059 -0.00014 0.00019 -0.00006 -0.00044 0.00002 0.00042 -0.00032 0.00088 -0.00056 0.00002 0.00007 -0.00009 -0.00027 0.00046 -0.00020 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00255 -0.00111 -0.00002 -0.00097 -0.00035 -0.00007 -0.00212 0.00007 -0.00006 -0.00116 -0.00033 -0.00014 -0.00031 -0.00003 -0.00028 -0.00011 -0.00041 -0.00017 0.00002 0.00078 -0.00017 -0.00041 0.00012 -0.00012 -0.00029 0.00011 0.00015 0.00040 -0.00055 0.00032 0.00002 -0.00034 -0.00005 0.00084 -0.00079 -0.00005 -0.00057 0.00062 -0.00049 0.00031 0.00018 0.00024 -0.00036 0.00011 -0.00019 0.00007 0.00012 -0.00058 -0.00087 0.00145 -0.00015 -0.00090 0.00104 -0.00045 0.00052 -0.00007 -0.00084 0.00145 -0.00060 0.00015 0.00048 -0.00063 -0.00045 0.00118 -0.00072 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 3.42395 2.57852 2.58975 2.77179 2.67647 2.71764 2.76310 2.67275 2.72004 2.73210 2.71927 2.07364 2.62673 2.07149 2.62895 2.07263 2.62497 2.63004 2.06753 2.71482 2.06889 2.06739 2.72099 2.07002 2.07029 2.06668 2.04930 2.09502 2.13886 2.05298 2.07858 2.15162 2.14669 2.09715 2.03935 2.14499 2.06400 2.07419 2.10572 2.08497 2.09249 2.10106 2.07582 2.10630 2.10207 2.07582 2.10529 2.07532 2.07711 2.13076 2.10203 2.04805 2.13311 2.10516 2.10503 2.07300 2.09504 2.09291 2.09524 2.10257 2.09811 2.08251 2.10693 2.09521 2.08104 0.00000 -3.14159 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000872 0.000142 0.003314 0.000570 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.836383e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 3 3 4 4 4 5 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 10 5 6 5 7 8 6 7 9 10 11 16 12 17 14 18 13 15 19 13 20 21 15 22 23 1.8105 1.3651 1.3704 1.4673 1.4165 1.4382 1.4633 1.4143 1.4394 1.4464 1.4392 1.0974 1.3902 1.0962 1.3913 1.0968 1.3893 1.3918 1.0941 1.4362 1.0949 1.0942 1.4398 1.0955 1.0957 -DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 5 5 5 7 6 6 7 2 2 3 2 2 4 3 3 4 3 3 12 4 4 14 1 1 5 6 6 15 8 8 13 10 10 12 9 9 15 11 11 14 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 7 8 8 7 9 9 3 10 10 4 11 11 4 16 16 12 17 17 14 18 18 5 13 13 15 19 19 13 20 20 12 21 21 15 22 22 14 23 23 118.4054 117.4077 120.013 122.5792 117.6088 119.0932 123.2981 122.9991 120.1095 116.8914 122.9019 118.2914 118.8067 120.677 119.4423 119.8807 120.3677 118.9566 120.6758 120.4511 118.9316 120.6173 118.9402 119.0595 122.0003 120.4456 117.396 122.1584 120.6426 120.5794 118.778 120.085 119.8323 120.0827 120.4594 120.1851 119.3555 120.7442 119.9792 119.2766 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 6 6 5 5 7 7 8 8 5 5 8 8 5 5 7 7 7 7 9 9 6 6 9 9 6 6 7 7 2 2 3 3 2 2 4 4 3 3 17 17 4 4 18 18 1 1 5 5 6 6 19 19 8 8 20 20 9 9 22 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 5 5 6 6 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 15 15 15 3 10 4 11 2 10 2 10 4 16 4 16 12 17 12 17 2 11 2 11 3 16 3 16 14 18 14 18 1 13 1 13 15 19 15 19 13 20 13 20 15 22 15 22 12 21 12 21 14 23 14 23 10 21 10 21 11 23 11 0.0002 -179.9997 -0.0003 179.9993 0.0002 -180.0 179.9999 -0.0002 -0.0004 179.9995 -180.0001 -0.0002 -0.0002 180.0002 179.9996 -0.0001 0.0001 -179.9995 -179.9999 0.0005 0.0002 -179.9996 180.0003 0.0004 -0.0003 179.9995 179.9997 -0.0006 0.0 -179.9998 -179.9998 0.0004 180.0001 -0.0001 -0.0002 -180.0005 0.0005 -179.9997 180.0001 -0.0001 -0.0001 -179.9997 -179.9999 0.0005 180.0001 0.0001 -0.0001 -180.0001 -0.0002 180.0 -179.9999 0.0002 -0.0003 179.9997 179.9998 -0.0001 0.0004 -179.9998 -180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.59879999999993 AuxInfo=1/0/N:14,15,12,9,8,13,11,7,4,3,10,6,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:23ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s3;s2s4;s3s4;s3;s4;s1s5;s6;s8;s10s12;s9;s11s14;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.970461 0.000000 4.010776 2.406026 0.000000 5.265585 2.405961 2.429317 0.000000 2.721703 1.346976 1.405180 2.764896 0.000000 4.311989 1.347101 2.764981 1.405024 2.334225 0.000000 5.121086 2.770076 1.398554 1.398533 2.400370 2.400318 0.000000 4.504151 3.681432 1.405743 3.725542 2.439818 4.170147 2.450092 0.000000 6.615655 3.681462 3.725580 1.405822 4.170142 2.439721 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15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74382 1.22404 0.97455 1.00942 1.09286 0.91273 1.80377 1.78297 1.80185 0.22675 0.22844 0.22761 0.94224 0.67699 0.90958 0.93330 0.53348 0.95248 1.15965 0.83032 0.88050 0.74969 0.93576 1.18100 0.84044 -0.16822 0.28824 0.27239 1.17425 0.81378 0.76235 0.33452 0.94867 0.93008 0.78649 -0.15354 -0.26377 0.20570 1.17425 0.81377 0.76245 0.34147 0.94589 0.93680 0.78144 -0.14933 -0.22650 0.20491 1.17422 0.81370 0.76801 0.28404 0.91608 0.92534 0.81052 -0.08181 0.14645 0.20271 1.17426 0.81375 0.77215 0.31514 0.91229 0.93888 0.79083 0.03395 0.10888 0.20761 1.17434 0.81382 0.75295 0.59405 0.93894 0.95234 0.73654 0.04470 0.21761 0.22897 1.17433 0.81402 0.75194 0.54575 0.92359 0.94532 0.76797 0.07614 0.18891 0.24501 1.17434 0.81400 0.75301 0.54326 0.92345 0.94795 0.76232 0.05486 0.19194 0.24293 1.17435 0.81378 0.74539 0.70379 0.96967 0.80004 0.83103 0.07031 -0.06226 0.24988 1.17435 0.81397 0.75675 0.53028 0.92474 0.95861 0.74841 -0.00842 0.20126 0.22115 1.17436 0.81409 0.75499 0.52093 0.94721 0.92863 0.75718 0.09973 0.00725 0.24058 1.17434 0.81402 0.75432 0.51973 0.93998 0.92671 0.76825 0.11109 0.01729 0.22425 1.17437 0.81408 0.75561 0.52460 0.94944 0.92899 0.75240 0.14032 -0.02181 0.23907 1.17438 0.81409 0.75739 0.52693 0.94421 0.93308 0.74776 0.08368 0.00676 0.24175 0.51860 0.22683 0.51917 0.23908 0.51953 0.24030 0.51530 0.21362 0.51918 0.23831 0.51512 0.22467 0.51997 0.23991 0.51940 0.23927 -0.9858 -3.6694 0.0001 3.7995 -74.7809 -88.2309 -97.3523 -4.8738 0.0002 -0.0009 12.0071 -1.4428 -10.5643 -4.8738 0.0002 -0.0009 -56.8142 -73.0732 -0.0006 -29.6137 -25.1331 0.0029 -13.8368 -12.9466 0.0007 0.0002 -3011.4860 -1197.6621 -106.3181 -180.9241 0.0033 -158.5602 -0.0105 -0.0062 -0.0063 -736.7266 -660.0620 -246.1690 -0.0066 -0.0023 -36.0961 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.59879999999993 AuxInfo=1/0/N:14,15,12,9,8,13,11,7,4,3,10,6,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:23ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s3;s2s4;s3s4;s3;s4;s1s5;s6;s8;s10s12;s9;s11s14;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.034240 0.000000 4.157737 2.489597 0.000000 5.407923 2.489576 2.459890 0.000000 2.811473 1.365084 1.467280 2.814830 0.000000 4.399617 1.370446 2.816248 1.463293 2.349779 0.000000 5.275089 2.865003 1.416509 1.414321 2.464321 2.461653 0.000000 4.651492 3.781329 1.438153 3.791965 2.516385 4.252627 2.503729 0.000000 6.775788 3.775543 3.798927 1.439411 4.251464 2.502281 2.511470 5.014613 0.000000 1.810525 2.436479 2.482883 4.260459 1.446380 3.681991 3.765917 2.841189 5.697741 0.000000 5.159334 2.412226 4.255377 2.498372 3.659411 1.439152 3.772311 5.691678 2.856645 4.848521 0.000000 4.112726 4.240493 2.454040 4.913523 2.875756 5.057457 3.762729 1.390169 6.236816 2.448114 6.459213 0.000000 2.766159 3.713112 2.849237 5.107830 2.480292 4.829990 4.265106 2.455707 6.530333 1.389292 6.105429 1.436209 0.000000 7.246250 4.226890 4.916144 2.457162 5.048127 2.857139 3.768811 6.234670 1.391330 6.464044 2.461552 7.368530 7.471474 0.000000 6.539146 3.687583 5.099115 2.850711 4.806533 2.457314 4.263861 6.519219 2.457621 6.102932 1.391846 7.462593 7.286219 1.439821 0.000000 6.267898 3.962393 2.176917 2.179690 3.467519 3.466926 1.097396 2.742319 2.762747 4.654931 4.671264 4.124436 4.918909 4.144899 4.930962 0.000000 5.747684 4.671870 2.190084 4.149397 3.503813 4.911854 2.741660 1.096204 5.158412 3.937389 6.333350 2.165448 3.454830 6.482801 6.986231 2.522453 0.000000 7.591951 4.671327 4.164485 2.191469 4.918982 3.493143 2.755454 5.165362 1.096848 6.342049 3.953492 6.490562 7.001479 2.166412 3.457739 2.551880 5.073715 0.000000 4.825385 2.602776 4.860831 3.476901 3.964349 2.171908 4.630720 6.261744 3.950462 4.911962 1.094080 6.839319 6.260911 3.467981 2.180663 5.606270 7.022556 5.047277 0.000000 4.951262 5.334786 3.452393 5.900361 3.970332 6.134220 4.662052 2.163340 7.169092 3.427475 7.544428 1.094896 2.185302 8.356348 8.519442 4.844383 2.506439 7.320209 7.934162 0.000000 2.883460 4.589111 3.943444 6.174382 3.467675 5.796604 5.359330 3.441730 7.603924 2.154058 7.001308 2.198979 1.094232 8.505329 8.238560 5.997270 4.353683 8.093802 7.040978 2.511826 0.000000 8.337882 5.321813 5.902955 3.453121 6.125462 3.952403 4.666848 7.166021 2.160684 7.549097 3.443012 8.355364 8.527775 1.095475 2.195361 4.864249 7.310986 2.500758 4.364437 9.312699 9.572471 0.000000 7.247011 4.569289 6.168535 3.946243 5.777040 3.452058 5.359555 7.595758 3.439734 7.005669 2.159141 8.500543 8.244045 2.194684 1.095703 6.009729 8.080488 4.350753 2.521794 9.567861 9.157031 2.512680 0.000000 1.0568151 0.3757404 0.2771886 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31214 LenC2= 5566 LenP2D= 19057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.01D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 172 172 172 172 172 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1013.93353989707 -1013.98927413144 -0.055734234372 -1014.07857371849 -0.089299587049 -1013.73835073025 0.340222988242 -1014.11140068942 -0.373049959171 -1014.14660371542 -0.035203025997 -1014.14916900290 -0.002565287479 -1014.14941277665 -0.000243773758 -1014.14942698427 -0.000014207616 -1014.14942906505 -0.000002080777 -1014.14957105840 -0.000141993355 -1014.14957118627 -0.000000127865 -1014.14957069025 0.000000496017 -1014.14957137941 -0.000000689157 -1014.14957139961 -0.000000020203 -1014.14957140031 -0.000000000696 -1014.14957140037 -0.000000000062 -1014.14957140037 -0.000000000005 -1014.14957140 18 1.011258365368e+03 -4.330813109220e+03 1.330570475983e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.87863150e-01 -1.44364556e+00 3.65481473e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.002155970 0.036093241 0.000000434 0.003659658 0.029200476 -0.000012496 -0.006546300 -0.031589103 0.000009417 0.004898499 -0.034128122 -0.000015525 -0.022395065 0.018401758 -0.000001953 0.014241273 0.011189507 0.000010651 -0.002362526 -0.011593959 0.000014521 0.021360390 -0.014727372 -0.000015404 -0.024978035 -0.007529666 0.000007999 0.041040831 -0.010799138 0.000012687 -0.033624973 0.029167466 0.000001200 -0.008419036 -0.029963561 0.000018595 0.000625907 0.027551490 -0.000018404 -0.002234482 -0.033259999 0.000000364 0.011431185 0.031391503 -0.000002633 -0.000136022 -0.005017678 -0.000005264 -0.003047333 -0.005481761 -0.000000750 0.001739052 -0.006187206 -0.000004894 0.004779896 0.003389416 0.000000888 0.005099801 -0.003176421 -0.000002600 0.002725666 0.005480292 0.000002565 -0.005811504 -0.003121700 0.000000944 -0.004202851 0.004710538 -0.000000344 0.041040831 0.014793150 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1014.16929212176 -1014.16933522949 -0.000043107732 -1014.16931862510 0.000016604390 -1014.16934108149 -0.000022456396 -1014.16934202053 -0.000000939040 -1014.16934209068 -0.000000070147 -1014.16934210918 -0.000000018501 -1014.16934210991 -0.000000000727 -1014.16934211012 -0.000000000212 -1014.16934211015 -0.000000000025 -1014.16934211 10 1.010051622165e+03 -4.289340400164e+03 1.310568658216e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 1.22401 0.97479 1.00976 1.09304 0.91888 1.80362 1.78169 1.80209 0.22702 0.22896 0.22782 0.93710 0.65515 0.90988 0.94939 0.56309 0.96822 1.15976 0.83022 0.88696 0.77672 0.92402 1.15893 0.83540 -0.12744 0.26896 0.27954 1.17435 0.81387 0.75789 0.40540 0.93276 0.90173 0.77517 -0.14526 -0.28207 0.21381 1.17435 0.81386 0.75797 0.40662 0.92987 0.91113 0.77071 -0.14367 -0.25760 0.21086 1.17435 0.81379 0.76257 0.38878 0.89532 0.89661 0.79329 -0.07431 0.13663 0.21320 1.17439 0.81382 0.76686 0.40999 0.89236 0.91185 0.77222 0.02876 0.09316 0.21695 1.17437 0.81387 0.75203 0.60007 0.92726 0.94516 0.73815 0.04496 0.21275 0.23793 1.17437 0.81405 0.75241 0.55148 0.91437 0.93790 0.76530 0.07972 0.17839 0.24772 1.17438 0.81404 0.75313 0.55095 0.91090 0.94214 0.76047 0.05672 0.18065 0.24778 1.17450 0.81381 0.74385 0.72022 0.94974 0.76391 0.81914 0.05031 -0.06082 0.25023 1.17440 0.81400 0.75734 0.54349 0.91481 0.94833 0.74390 0.00200 0.18263 0.22611 1.17440 0.81413 0.75460 0.53711 0.94365 0.90823 0.75450 0.09229 0.01766 0.24441 1.17438 0.81407 0.75374 0.54442 0.93929 0.91001 0.76483 0.10824 0.01003 0.23022 1.17442 0.81413 0.75518 0.54188 0.94380 0.91072 0.74728 0.13370 -0.01813 0.24317 1.17443 0.81414 0.75664 0.54669 0.94079 0.91491 0.74396 0.07866 0.00759 0.24578 0.51420 0.23289 0.51464 0.24606 0.51495 0.24844 0.51142 0.21765 0.51471 0.24991 0.51096 0.23167 0.51533 0.25264 0.51492 0.25063 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl N C C C C C C C C C C C C C H H H H H H H H -0.018350 0.006931 0.452357 0.425913 -0.000227 -0.080348 -0.446565 -0.415710 -0.391179 -0.224879 -0.307008 -0.240973 -0.249222 -0.246151 -0.223580 0.252908 0.239309 0.236616 0.270922 0.235381 0.257373 0.232028 0.234454 0.00000 -4.23708957e-01 -1.51949772e+00 -6.45780205e-07 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0770 -3.8622 0.0000 4.0095 -74.3623 -88.2184 -98.4431 -5.5369 0.0001 0.0000 12.6456 -1.2105 -11.4351 -5.5369 0.0001 0.0000 -57.9418 -78.7441 -0.0044 -31.8869 -27.9345 -0.0010 -14.2217 -13.9678 -0.0014 -0.0003 -3081.8642 -1273.6789 -108.6353 -195.7334 -0.0081 -175.4375 -0.0025 -0.0111 -0.0026 -767.5111 -683.4018 -262.1692 -0.0006 -0.0034 -39.8749 0 -1014.1693421 9.022E-9 2.905E-4 9.4016919,-0.8999415,-8.5017504,-4.1165751,0.0000393,0.0000134 C01 [X(C13H8Cl1N1)] -0.423709 -1.5194977 -0.0000006 @ 0.000098851 0.000490056 0.000000054 0.000319960 -0.000445362 0.000000282 0.000030872 0.000555514 -0.000000270 0.000107312 0.001084056 -0.000000253 0.000014824 0.000382089 0.000000298 -0.000384837 -0.000744439 0.000000618 0.000151410 -0.000274890 -0.000000130 -0.000119275 0.000056224 -0.000000555 0.000105761 -0.000092277 -0.000000430 -0.000700521 -0.001212948 -0.000000387 0.000207698 -0.000140088 -0.000000050 0.000046519 -0.000359206 0.000000439 0.000177043 0.000699867 -0.000000101 0.000060965 -0.000049909 0.000000475 -0.000091895 0.000146303 -0.000000292 -0.000005829 0.000060070 0.000000239 0.000007647 0.000020049 0.000000063 -0.000026546 0.000052290 0.000000273 0.000062091 -0.000010842 -0.000000183 -0.000044719 0.000042946 0.000000073 -0.000058481 -0.000179723 -0.000000020 0.000022993 0.000064337 -0.000000221 0.000018155 -0.000144116 0.000000078 205.59879999999993 AuxInfo=1/0/N:14,15,12,9,8,13,11,7,4,3,10,6,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:23ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s3;s2s4;s3s4;s3;s4;s1s5;s6;s8;s10s12;s9;s11s14;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000147290 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C13H8ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 205.59879999999993 0 1 AuxInfo=1/0/N:14,15,12,9,8,13,11,7,4,3,10,6,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:23ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s3;s2s4;s3s4;s3;s4;s1s5;s6;s8;s10s12;s9;s11s14;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31963.inp" -scrdir="/scratch/" chk=000147290-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000147290 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001240 0.000313 0.003658 0.000963 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -6.052750e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 954.5507522701 174 404 174 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.59879999999993 AuxInfo=1/0/N:14,15,12,9,8,13,11,7,4,3,10,6,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:23ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s3;s2s4;s3s4;s3;s4;s1s5;s6;s8;s10s12;s9;s11s14;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.034241 0.000000 4.157737 2.489598 0.000000 5.407923 2.489575 2.459890 0.000000 2.811473 1.365084 1.467280 2.814829 0.000000 4.399617 1.370446 2.816248 1.463293 2.349778 0.000000 5.275090 2.865003 1.416509 1.414321 2.464321 2.461652 0.000000 4.651492 3.781329 1.438153 3.791965 2.516386 4.252627 2.503730 0.000000 6.775788 3.775543 3.798927 1.439411 4.251464 2.502281 2.511470 5.014613 0.000000 1.810525 2.436479 2.482884 4.260459 1.446380 3.681990 3.765917 2.841189 5.697741 0.000000 5.159334 2.412225 4.255377 2.498372 3.659410 1.439152 3.772310 5.691678 2.856644 4.848521 0.000000 4.112726 4.240494 2.454040 4.913523 2.875757 5.057457 3.762729 1.390169 6.236817 2.448115 6.459213 0.000000 2.766158 3.713112 2.849238 5.107831 2.480293 4.829990 4.265107 2.455708 6.530333 1.389292 6.105429 1.436209 0.000000 7.246251 4.226890 4.916144 2.457162 5.048127 2.857139 3.768811 6.234671 1.391330 6.464044 2.461553 7.368531 7.471475 0.000000 6.539147 3.687583 5.099116 2.850711 4.806533 2.457314 4.263861 6.519220 2.457621 6.102932 1.391846 7.462594 7.286220 1.439821 0.000000 6.267898 3.962393 2.176916 2.179691 3.467519 3.466926 1.097396 2.742319 2.762747 4.654931 4.671263 4.124437 4.918910 4.144899 4.930962 0.000000 5.747685 4.671870 2.190084 4.149397 3.503814 4.911854 2.741660 1.096204 5.158412 3.937390 6.333350 2.165449 3.454831 6.482801 6.986232 2.522452 0.000000 7.591951 4.671326 4.164485 2.191468 4.918981 3.493142 2.755453 5.165362 1.096848 6.342049 3.953491 6.490562 7.001479 2.166412 3.457739 2.551880 5.073715 0.000000 4.825385 2.602776 4.860831 3.476900 3.964348 2.171909 4.630719 6.261744 3.950462 4.911962 1.094080 6.839320 6.260912 3.467982 2.180663 5.606270 7.022556 5.047276 0.000000 4.951263 5.334786 3.452393 5.900362 3.970333 6.134220 4.662052 2.163340 7.169092 3.427475 7.544428 1.094896 2.185303 8.356348 8.519442 4.844383 2.506439 7.320208 7.934162 0.000000 2.883461 4.589112 3.943444 6.174382 3.467676 5.796604 5.359331 3.441730 7.603924 2.154059 7.001308 2.198979 1.094231 8.505330 8.238560 5.997270 4.353683 8.093802 7.040979 2.511826 0.000000 8.337882 5.321812 5.902955 3.453120 6.125461 3.952403 4.666847 7.166021 2.160683 7.549097 3.443012 8.355364 8.527775 1.095475 2.195361 4.864248 7.310985 2.500757 4.364436 9.312698 9.572471 0.000000 7.247011 4.569288 6.168535 3.946243 5.777039 3.452058 5.359554 7.595758 3.439734 7.005669 2.159141 8.500543 8.244045 2.194684 1.095702 6.009729 8.080487 4.350752 2.521793 9.567861 9.157031 2.512680 0.000000 C13H8ClN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.59879999999993 AuxInfo=1/0/N:14,15,12,9,8,13,11,7,4,3,10,6,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:23ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s3;s2s4;s3s4;s3;s4;s1s5;s6;s8;s10s12;s9;s11s14;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0568151 0.3757403 0.2771886 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31214 LenC2= 5566 LenP2D= 19057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.01D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 172 172 172 172 172 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1013.98186415620 -1014.02189592710 -0.040031770893 -1014.10388269914 -0.081986772045 -1013.82678263564 0.277100063496 -1014.14031451039 -0.313531874747 -1014.16716718499 -0.026852674600 -1014.16927736590 -0.002110180910 -1014.16944964023 -0.000172274328 -1014.16946056251 -0.000010922279 -1014.16946198319 -0.000001420684 -1014.16938618124 0.000075801955 -1014.16938631280 -0.000000131560 -1014.16938595323 0.000000359565 -1014.16938642208 -0.000000468850 -1014.16938643745 -0.000000015365 -1014.16938643777 -0.000000000322 -1014.16938643784 -0.000000000069 -1014.16938643784 0.000000000003 -1014.16938644 18 1.010051054889e+03 -4.289339222388e+03 1.310568028791e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 939524096 MDV= 823504376 LenX= 823504376 LenY= 823473659 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594533. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.09D-15 1.39D-09 XBig12= 9.45D+02 2.16D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.09D-15 1.39D-09 XBig12= 1.91D+02 2.48D+00. 69 vectors produced by pass 2 Test12= 9.09D-15 1.39D-09 XBig12= 1.68D+00 1.82D-01. 69 vectors produced by pass 3 Test12= 9.09D-15 1.39D-09 XBig12= 1.12D-03 4.09D-03. 61 vectors produced by pass 4 Test12= 9.09D-15 1.39D-09 XBig12= 3.29D-07 5.25D-05. 15 vectors produced by pass 5 Test12= 9.09D-15 1.39D-09 XBig12= 7.69D-11 1.06D-06. 2 vectors produced by pass 6 Test12= 9.09D-15 1.39D-09 XBig12= 6.45D-15 7.16D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 354 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.362 18.288 176.617 -0.001 0.000 57.378 593.163 42.501 432.462 -0.003 0.000 85.527 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1132.200S 2017-07-20T05:15:42.000+02:00 -100.69776 -14.00425 -9.96960 -9.96074 -9.95304 -9.93907 -9.93510 -9.93349 -9.92722 -9.92642 -9.92376 -9.92244 -9.92203 -9.92115 -9.91394 -9.17666 -7.00265 -6.98894 -6.98783 -0.87900 -0.80542 -0.77973 -0.76931 -0.73325 -0.69323 -0.68789 -0.66163 -0.61099 -0.58480 -0.55477 -0.54084 -0.51058 -0.49321 -0.46257 -0.43670 -0.43359 -0.42020 -0.40008 -0.39365 -0.38902 -0.38700 -0.37648 -0.35420 -0.34587 -0.33562 -0.32360 -0.31718 -0.30626 -0.29906 -0.27319 -0.26064 -0.23861 -0.23397 -0.20987 -0.19792 -0.11339 -0.06199 -0.04558 -0.02151 -0.00740 0.00246 0.08081 0.08855 0.09862 0.10499 0.12327 0.12496 0.12590 0.13047 0.13842 0.15108 0.17813 0.18202 0.20052 0.21416 0.21749 0.22824 0.23108 0.24363 0.24492 0.25278 0.26967 0.27034 0.29109 0.29544 0.29924 0.31177 0.31314 0.32914 0.34069 0.34397 0.35233 0.35706 0.35824 0.36293 0.36368 0.37163 0.37252 0.37951 0.38367 0.38946 0.40899 0.41235 0.41768 0.43110 0.44670 0.45770 0.46198 0.46417 0.48016 0.48129 0.49704 0.50846 0.54290 0.55886 0.56701 0.57312 0.60252 0.61030 0.61491 0.63623 0.66184 0.66313 0.67607 0.68868 0.71680 0.73101 0.73202 0.77083 0.79837 0.82306 0.83250 0.90505 0.90951 0.93698 0.94149 0.95893 0.96638 0.98335 0.99225 1.01593 1.03965 1.09998 1.10730 1.13058 1.14654 1.18224 1.19458 1.20761 1.24574 1.29037 1.35622 1.43230 1.46009 1.51219 5.88422 5.91828 5.92545 8.86009 22.23922 22.40389 22.50087 22.54170 22.55624 22.56748 22.62277 22.65535 22.66987 22.68170 22.74011 22.75765 22.77357 31.56857 217.76662 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl N C C C C C C C C C C C C C H H H H H H H H -0.018351 0.007096 0.452507 0.426113 -0.000524 -0.080624 -0.446665 -0.415708 -0.391155 -0.224686 -0.307000 -0.240975 -0.249375 -0.246173 -0.223622 0.252942 0.239319 0.236629 0.270927 0.235393 0.257411 0.232045 0.234478 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl N C C C C C C C C C C C C C -0.018351 0.007096 0.452507 0.426113 -0.000524 -0.080624 -0.193724 -0.176389 -0.154526 -0.224686 -0.036074 -0.005583 0.008036 -0.014128 0.010856 0.00000 -6.23692219e-01 1.44878796e+00 5.64844643e-07 2.75362319e+02 1.82883798e+01 1.76617207e+02 -1.12452981e-03 9.53791383e-05 5.73778584e+01 -0.0011 -0.0010 0.0024 8.9002 12.2815 13.9172 77.2322 96.0422 145.3619 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 77.1138 96.0411 145.3559 178.3406 249.8531 282.0051 282.6592 362.0652 401.7023 418.9614 454.3610 474.2570 499.8244 523.7685 552.8583 588.1327 606.4728 639.5629 658.9577 748.2204 749.3617 769.0258 783.0502 818.4318 835.0369 873.8025 896.0705 902.5263 925.2623 932.0890 972.7788 977.2022 998.8774 1008.6935 1056.2857 1114.8418 1150.5784 1168.2529 1184.4162 1200.2738 1240.9199 1262.7971 1299.1535 1332.0010 1355.5145 1392.4319 1414.1430 1425.3107 1456.4695 1474.5520 1519.2028 1544.5722 1576.4914 1612.3161 1632.3419 3120.9712 3122.3665 3129.2852 3137.1407 3152.9232 3156.8922 3171.2656 3172.3782 5.3847 5.1623 11.3711 4.8146 5.1030 6.0361 4.0686 7.8504 4.0372 7.5899 6.1102 2.8882 3.4539 6.7071 4.1398 3.5717 7.3120 6.2381 8.4810 1.7754 5.9072 1.5282 1.8321 3.1412 5.2639 1.4929 1.4065 6.2760 6.9852 1.6330 1.3563 1.3857 1.3297 2.2266 2.1693 1.9611 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